Published Paper Details:

In present communication geometry stability of CdTe)n ;n=1-8 cluster by using HF and DFT method with LANL2DZ basis set. In DFT with have applied two functional B3LYP and B3PW91 for same calculation. For this study all possible conformers are designed and after geometry optimization have been done by using HF/ LANL2DZ. The minimum energy conformers of (CdTe)n ; n=1-8 further optimised by using HF, DFT/B3LP/B3PW91 method along with LANL2MB basis set. The optimised geometry have no imaginary frequencies for (CdTe)n, n=1-8 clusters. The electronic properties and reactivity of (CdTe)n cluster are computed with HOMO (highest occupied Molecular orbital) and LUMO (lowest unoccupied molecular orbitals). The reactivity parameters of (CdTe)n described that reactivity of odd clusters are high as compared with even clusters. The polarisability of (CdTe)n increases with increasing size of clusters however dipole moment does not shows any pattern. The computational data explained that HF method overestimate results and DFT method underestimate results.we hope our study play important role in designing new clusters in semiconductor field.